(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C12H12BrN3O2 — CID 116835256

IUPAC(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ncc(Br)[nH]1
InChIInChI=1S/C12H12BrN3O2/c13-10-6-15-12(16-10)11(14)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6,11H,3-4,14H2,(H,15,16)
InChIKeyBMECBPLKNBQIKP-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.99
Rot. Bonds2

About (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 116835256) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID116835256
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ncc(Br)[nH]1
InChIInChI=1S/C12H12BrN3O2/c13-10-6-15-12(16-10)11(14)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6,11H,3-4,14H2,(H,15,16)
InChIKeyBMECBPLKNBQIKP-UHFFFAOYSA-N
XLogP1.99
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-1H-imidazol-2-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanamine
CID 116835081
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylpyrimidin-4-yl)methanamine
CID 115530049
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methyl-3-pyridinyl)methanamine
CID 105141089
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
(5-bromo-1H-imidazol-2-yl)-(2-bromophenyl)methanamine
CID 116835371
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
2,3-dihydro-1,4-benzodioxin-6-yl-(6-methyl-2-pyridinyl)methanamine
CID 55221576

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 116835256) is (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is NC(c1ccc2c(c1)OCCO2)c1ncc(Br)[nH]1.
What is the InChIKey of (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is BMECBPLKNBQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-10-6-15-12(16-10)11(14)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6,11H,3-4,14H2,(H,15,16).
What are the key properties of (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 310.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 116835256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).